2-[2-(morpholine-4-carbonyl)pyridin-4-yl]-2,3-dihydro-1H-isoindole

• ChemBase ID: 743247
• Molecular Formular: C18H19N3O2
• Molecular Mass: 309.36236
• Monoisotopic Mass: 309.14772686
• SMILES: N1(c2cc(C(=O)N3CCOCC3)ncc2)Cc2c(C1)cccc2
• Canonical SMILES: O=C(c1nccc(c1)N1Cc2c(C1)cccc2)N1CCOCC1
• InChI: InChI=1S/C18H19N3O2/c22-18(20-7-9-23-10-8-20)17-11-16(5-6-19-17)21-12-14-3-1-2-4-15(14)13-21/h1-6,11H,7-10,12-13H2
• InChIKey: AFYAUUMBZOMXTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(morpholine-4-carbonyl)pyridin-4-yl]-2,3-dihydro-1H-isoindole
• IUPAC Traditional name: 2-[2-(morpholine-4-carbonyl)pyridin-4-yl]-1,3-dihydroisoindole
• Synonyms: 2-[2-(4-morpholinylcarbonyl)-4-pyridinyl]isoindoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7555443
• LogD (pH = 7.4): 1.804003
• Log P: 1.80466
• Molar Refractivity: 89.0712 cm^3
• Polarizability: 33.274815 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.61
• LOG S: -1.98
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 2